N-[(2,6-difluoro-4-methylphenyl)methyl]-N-(1-methylpyrazol-4-yl)prop-2-enamide

C15H15F2N3O — CID 166419991

IUPACN-[(2,6-difluoro-4-methylphenyl)methyl]-N-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESC=CC(=O)N(Cc1c(F)cc(C)cc1F)c1cnn(C)c1
InChIInChI=1S/C15H15F2N3O/c1-4-15(21)20(11-7-18-19(3)8-11)9-12-13(16)5-10(2)6-14(12)17/h4-8H,1,9H2,2-3H3
InChIKeyJPZNRAUKXONYMA-UHFFFAOYSA-N
MW291.30 g/mol
LogP2.73
Rot. Bonds4

About N-[(2,6-difluoro-4-methylphenyl)methyl]-N-(1-methylpyrazol-4-yl)prop-2-enamide

N-[(2,6-difluoro-4-methylphenyl)methyl]-N-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 166419991) has the molecular formula C15H15F2N3O and a molecular weight of 291.30 g/mol. Its IUPAC name is N-[(2,6-difluoro-4-methylphenyl)methyl]-N-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2,6-difluoro-4-methylphenyl)methyl]-N-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID166419991
Molecular FormulaC15H15F2N3O
Molecular Weight291.30 g/mol
Exact Mass291.12
IUPAC NameN-[(2,6-difluoro-4-methylphenyl)methyl]-N-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESC=CC(=O)N(Cc1c(F)cc(C)cc1F)c1cnn(C)c1
InChIInChI=1S/C15H15F2N3O/c1-4-15(21)20(11-7-18-19(3)8-11)9-12-13(16)5-10(2)6-14(12)17/h4-8H,1,9H2,2-3H3
InChIKeyJPZNRAUKXONYMA-UHFFFAOYSA-N
XLogP2.73
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Rgfp966
CID 56650312
1-(2-fluorobenzyl)-1H-pyrazol-4-amine
CID 4362222
1-(4-Fluorobenzyl)-1H-pyrazol-4-amine hydrochloride
CID 16192840
N-(2-amino-4-fluorophenyl)-3-[1-(3-phenylprop-2-enyl)-4-pyrazolyl]-2-propenamide
CID 68294530
1-((4-Fluorophenyl)methyl)-1H-pyrazol-4-amine
CID 573282
(E)-N-(2-amino-5-fluorophenyl)-3-(1-methyl-1H-pyrazol-4-yl)acrylamide
CID 60198483
(E)-N-(2-aminophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 60198487
(E)-N-(2-aminophenyl)-3-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrazol-4-yl]prop-2-enamide
CID 89976746
US10323038, Example 198
CID 135375596
US10323038, Example 205
CID 135375919
1-((3-fluorophenyl)methyl)-1H-pyrazol-4-amine hydrochloride
CID 44630919
N-(1-ethyl-1H-pyrazol-4-yl)-4-fluorobenzamide
CID 51078647

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluoro-4-methylphenyl)methyl]-N-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of N-[(2,6-difluoro-4-methylphenyl)methyl]-N-(1-methylpyrazol-4-yl)prop-2-enamide (CID 166419991) is N-[(2,6-difluoro-4-methylphenyl)methyl]-N-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for N-[(2,6-difluoro-4-methylphenyl)methyl]-N-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for N-[(2,6-difluoro-4-methylphenyl)methyl]-N-(1-methylpyrazol-4-yl)prop-2-enamide is C=CC(=O)N(Cc1c(F)cc(C)cc1F)c1cnn(C)c1.
What is the InChIKey of N-[(2,6-difluoro-4-methylphenyl)methyl]-N-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is JPZNRAUKXONYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O/c1-4-15(21)20(11-7-18-19(3)8-11)9-12-13(16)5-10(2)6-14(12)17/h4-8H,1,9H2,2-3H3.
What are the key properties of N-[(2,6-difluoro-4-methylphenyl)methyl]-N-(1-methylpyrazol-4-yl)prop-2-enamide?
N-[(2,6-difluoro-4-methylphenyl)methyl]-N-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 291.30 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluoro-4-methylphenyl)methyl]-N-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 166419991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).